(Z)-4-(2,3-dihydroindol-1-yl)-2-methyl-4-oxobut-2-enoic acid

C13H13NO3 — CID 744521

IUPAC(Z)-4-(2,3-dihydroindol-1-yl)-2-methyl-4-oxobut-2-enoic acid
SMILESC/C(=C/C(=O)N1CCc2ccccc21)C(=O)O
InChIInChI=1S/C13H13NO3/c1-9(13(16)17)8-12(15)14-7-6-10-4-2-3-5-11(10)14/h2-5,8H,6-7H2,1H3,(H,16,17)/b9-8-
InChIKeyVBVBSQJDYKXGNH-HJWRWDBZSA-N
MW231.25 g/mol
LogP1.61
Rot. Bonds2

About (Z)-4-(2,3-dihydroindol-1-yl)-2-methyl-4-oxobut-2-enoic acid

(Z)-4-(2,3-dihydroindol-1-yl)-2-methyl-4-oxobut-2-enoic acid (PubChem CID 744521) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is (Z)-4-(2,3-dihydroindol-1-yl)-2-methyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(2,3-dihydroindol-1-yl)-2-methyl-4-oxobut-2-enoic acid
PubChem CID744521
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name(Z)-4-(2,3-dihydroindol-1-yl)-2-methyl-4-oxobut-2-enoic acid
SMILESC/C(=C/C(=O)N1CCc2ccccc21)C(=O)O
InChIInChI=1S/C13H13NO3/c1-9(13(16)17)8-12(15)14-7-6-10-4-2-3-5-11(10)14/h2-5,8H,6-7H2,1H3,(H,16,17)/b9-8-
InChIKeyVBVBSQJDYKXGNH-HJWRWDBZSA-N
XLogP1.61
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(2,3-dihydroindol-1-yl)-2-methyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(2,3-dihydroindol-1-yl)-2-methyl-4-oxobut-2-enoic acid (CID 744521) is (Z)-4-(2,3-dihydroindol-1-yl)-2-methyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(2,3-dihydroindol-1-yl)-2-methyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(2,3-dihydroindol-1-yl)-2-methyl-4-oxobut-2-enoic acid is C/C(=C/C(=O)N1CCc2ccccc21)C(=O)O.
What is the InChIKey of (Z)-4-(2,3-dihydroindol-1-yl)-2-methyl-4-oxobut-2-enoic acid?
The InChIKey is VBVBSQJDYKXGNH-HJWRWDBZSA-N. The full InChI is InChI=1S/C13H13NO3/c1-9(13(16)17)8-12(15)14-7-6-10-4-2-3-5-11(10)14/h2-5,8H,6-7H2,1H3,(H,16,17)/b9-8-.
What are the key properties of (Z)-4-(2,3-dihydroindol-1-yl)-2-methyl-4-oxobut-2-enoic acid?
(Z)-4-(2,3-dihydroindol-1-yl)-2-methyl-4-oxobut-2-enoic acid has a molecular weight of 231.25 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2,3-dihydroindol-1-yl)-2-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 744521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).